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PUBCHEM-ZINC05649830

 MMsINC code: MMs03335931
Type: Ionized
Formula: C20H13N2O6-
SMILES:   O=C/1C=CC(N(O)O)=C\C\1=N/C(=O)c1ccccc1-c1ccccc1C(=O)[O-]
InChI:   InChI=1/C20H14N2O6/c23-18-10-9-12(22(27)28)11-17(18)21-19(24)15-7-3-1-5-13(15)14-6-2-4-8-16(14)20(25)26/h1-11,27-28H,(H,25,26)/p-1/b21-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.332 g/mol  logS: -5.68362  SlogP: 1.4015  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149441  Sterimol/B1: 2.77257  Sterimol/B2: 3.34572  Sterimol/B3: 5.29526
  Sterimol/B4: 8.65851  Sterimol/L: 12.6515 
 
 Surface and Volume Properties
  Accessible surface: 553.083  Positive charged surface: 261.074  Negative charged surface: 291.759  Volume: 329.875
  Hydrophobic surface: 359.687  Hydrophilic surface: 193.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03335930
PUBCHEM-ZINC05649830